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ErLuSn2

Alexandria ALEX

Alex-ID: agm002383030 · Space group: C2/m (#12)

Basic Information

Formula
ErLuSn2
Alex-ID
agm002383030
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.59
ų
Cell a
5.0777
Å
Cell b
5.8203
Å
Cell c
4.8401
Å
α angle
68.00
°
β angle
58.36
°
γ angle
64.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErLuSn2
Lu
1.00 · 25.0%
Sn
2.00 · 50.0%
Er
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.5608
eV/atom
Corrected total energy
-19.3327
eV
Raw total energy
-19.3327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
2.1346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3_spg225

Decomposition

Er11Sn10 LuSn ErSn2

Computed at

2019-04-14 13:17:41

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002383030).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002383030
data_agm002383030
_cell_length_a     5.07773
_cell_length_b     5.82029
_cell_length_c     4.84008
_cell_angle_alpha  68.00325
_cell_angle_beta   58.36201
_cell_angle_gamma  64.13771
_cell_volume       107.58540
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Lu1 Lu 0.75001 0.74997 0.75001 1.00000
  Sn1 Sn 0.00273 0.99389 0.00064 1.00000
  Sn2 Sn 0.49730 0.50605 0.49934 1.00000
  Er1 Er 0.25001 0.24997 0.25000 1.00000
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